2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

C35H41N5O6 — CID 67823180

IUPAC2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)C(NC(=O)CC(C)(C)NC(CO)CO)CCc4ccccc43)ccc2o1
InChIInChI=1S/C35H41N5O6/c1-4-36-32(44)25-10-6-7-11-26(25)33-38-28-17-22(13-16-30(28)46-33)19-40-29-12-8-5-9-23(29)14-15-27(34(40)45)37-31(43)18-35(2,3)39-24(20-41)21-42/h5-13,16-17,24,27,39,41-42H,4,14-15,18-21H2,1-3H3,(H,36,44)(H,37,43)
InChIKeyARYUVXKQZXJHFK-UHFFFAOYSA-N
MW627.74 g/mol
LogP3.32
Rot. Bonds12

About 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide

2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (PubChem CID 67823180) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
PubChem CID67823180
Molecular FormulaC35H41N5O6
Molecular Weight627.74 g/mol
Exact Mass627.31
IUPAC Name2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)C(NC(=O)CC(C)(C)NC(CO)CO)CCc4ccccc43)ccc2o1
InChIInChI=1S/C35H41N5O6/c1-4-36-32(44)25-10-6-7-11-26(25)33-38-28-17-22(13-16-30(28)46-33)19-40-29-12-8-5-9-23(29)14-15-27(34(40)45)37-31(43)18-35(2,3)39-24(20-41)21-42/h5-13,16-17,24,27,39,41-42H,4,14-15,18-21H2,1-3H3,(H,36,44)(H,37,43)
InChIKeyARYUVXKQZXJHFK-UHFFFAOYSA-N
XLogP3.32
TPSA157.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.74
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The IUPAC name of 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide (CID 67823180) is 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide.
What is the SMILES notation for 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The canonical SMILES for 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1nc2cc(CN3C(=O)C(NC(=O)CC(C)(C)NC(CO)CO)CCc4ccccc43)ccc2o1.
What is the InChIKey of 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
The InChIKey is ARYUVXKQZXJHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-4-36-32(44)25-10-6-7-11-26(25)33-38-28-17-22(13-16-30(28)46-33)19-40-29-12-8-5-9-23(29)14-15-27(34(40)45)37-31(43)18-35(2,3)39-24(20-41)21-42/h5-13,16-17,24,27,39,41-42H,4,14-15,18-21H2,1-3H3,(H,36,44)(H,37,43).
What are the key properties of 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide?
2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide has a molecular weight of 627.74 g/mol, XLogP of 3.32, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[[3-(1,3-dihydroxypropan-2-ylamino)-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]-1,3-benzoxazol-2-yl]-N-ethylbenzamide is sourced from PubChem (CID 67823180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).